Crystallography Open Database

Information card for entry 4121457

Preview

Coordinates	4121457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 Br2 O3
Calculated formula	C11 H10 Br2 O3
SMILES	BrC1=C(Br)C(=O)[C@H]2O[C@@]31C(=C2)[C@@H](O)CCC3
Title of publication	Cyclopropene cycloadditions with annulated furans: total synthesis of (+)- and (-)-frondosin B and (+)-frondosin a.
Authors of publication	Oblak, E. Zachary; Vanheyst, Michael D.; Li, Jin; Wiemer, Andrew J.; Wright, Dennis L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	11
Pages of publication	4309 - 4315
a	7.0876 ± 0.0017 Å
b	8.3046 ± 0.0019 Å
c	10.113 ± 0.002 Å
α	90°
β	109.547 ± 0.014°
γ	90°
Cell volume	560.9 ± 0.2 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121457.cif
107790	2014-03-22	cif/ Adding structures of 4121457 via cif-deposit CGI script.	4121457.cif